NP-MRD: Showing NP-Card for (1s,3r,4r,5r,6r,7s)-1-[(4s,5s,7e)-4-(acetyloxy)-5-methyl-8-phenyloct-7-en-1-yl]-4,7-dihydroxy-6-{[(8e)-9-phenylnon-8-enoyl]oxy}-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (NP0234233)

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Record Information

Version

2.0

Created at

2022-09-06 16:08:55 UTC

Updated at

2022-09-06 16:08:56 UTC

NP-MRD ID

NP0234233

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,3r,4r,5r,6r,7s)-1-[(4s,5s,7e)-4-(acetyloxy)-5-methyl-8-phenyloct-7-en-1-yl]-4,7-dihydroxy-6-{[(8e)-9-phenylnon-8-enoyl]oxy}-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

Description

(1S,3R,4R,5R,6R,7S)-1-[(4S,5S,7E)-4-(acetyloxy)-5-methyl-8-phenyloct-7-en-1-yl]-4,7-dihydroxy-6-{[(8E)-9-phenylnon-8-enoyl]oxy}-2,8-dioxabicyclo[3.2.1]Octane-3,4,5-tricarboxylic acid belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. Based on a literature review very few articles have been published on (1S,3R,4R,5R,6R,7S)-1-[(4S,5S,7E)-4-(acetyloxy)-5-methyl-8-phenyloct-7-en-1-yl]-4,7-dihydroxy-6-{[(8E)-9-phenylnon-8-enoyl]oxy}-2,8-dioxabicyclo[3.2.1]Octane-3,4,5-tricarboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062218082D          

 55 58  0  0  1  0            999 V2000
   -6.1723    3.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6111    2.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8543    2.0085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8068    2.9804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5637    3.7688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7593    3.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1982    3.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3939    3.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8327    2.9264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1341    2.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7216    1.4440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1864    0.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0091    0.8240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8284    0.0190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.3210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2242    0.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2073    0.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6929   -0.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5873   -0.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3011    1.8821    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4669    1.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1119    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5898    0.7650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1974    2.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3627    2.7048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3517    3.1173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0662    2.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5511    2.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7807    3.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4951    2.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2096    3.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9241    2.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6386    3.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3530    2.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0675    3.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7820    2.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4964    3.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4964    3.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2109    4.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9254    3.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9254    3.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2109    2.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    3.1696    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9214    3.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1248    4.3735    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8816    5.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9291    4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4903    4.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2946    4.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8557    5.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6600    5.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2212    5.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9780    6.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1737    6.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6125    6.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  1  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 20 24  1  0  0  0  0
  9 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 37 42  1  0  0  0  0
 25 43  1  0  0  0  0
  9 43  1  0  0  0  0
 43 44  1  1  0  0  0
  5 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 50 55  1  0  0  0  0
M  END

     RDKit          3D

105108  0  0  0  0  0  0  0  0999 V2000
   -6.5733   -2.9632    0.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7598   -1.7585    1.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9597   -1.7854    1.9850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8672   -0.5983    0.2450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0667    0.5184    0.5730 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0335    0.6009   -0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0004    1.6459   -0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9778    1.7672   -1.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1691    0.5118   -1.6321 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9489   -0.4842   -2.1423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4624   -1.7507   -2.0045 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5262   -2.4481   -3.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9850   -1.8321   -4.3004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1022   -3.7513   -3.4892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0832   -1.8619   -1.4469 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7889   -2.3000   -2.4643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0223   -2.9233   -0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6870   -3.9444   -0.4707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7840   -2.7922    0.7877 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4915   -0.6182   -0.8654 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4170   -0.8720    0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4179   -1.6059    0.0544 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2428   -0.3408    1.5252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5279    0.2046   -0.4327 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1247    1.0413   -1.5400 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4346    0.9236   -1.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3323   -0.5273    0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3507   -0.8924    1.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3422   -0.0029    1.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3292    1.3462    1.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2998    2.1543    2.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3282    1.6186    2.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3404    0.2583    2.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3843   -0.5385    2.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0374    0.8332   -2.6133 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1161    2.2064   -2.7670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8178    1.7775    0.7410 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5943    2.2100   -0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7018    1.8302    1.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9065    1.0061    1.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.3540    0.8704    1.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4154   -0.4897    1.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5961   -0.5503   -2.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4954    1.7856   -0.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2144    2.9133   -1.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9617    2.9137    2.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1478    1.5449    2.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8662   -0.0604    1.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0968    2.6735    2.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.6582   -2.2416    1.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7904   -0.9654    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6574    1.4618    2.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4728    2.6449    2.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
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 45  5  1  0
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 55 50  1  0
 43  9  1  0
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 49100  1  0
 51101  1  0
 52102  1  0
 53103  1  0
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  5 59  1  1
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 39 87  1  0
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 41 89  1  0
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 43 91  1  6
 44 92  1  0
 23 70  1  0
 16 68  1  0
 11 66  1  1
 14 67  1  0
 19 69  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
M  END


  Mrv1652309062218082D          

 55 58  0  0  1  0            999 V2000
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   -5.6111    2.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8068    2.9804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5637    3.7688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7593    3.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1982    3.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3939    3.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8327    2.9264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1341    2.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7216    1.4440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1864    0.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0091    0.8240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8284    0.0190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.3210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2242    0.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2073    0.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6929   -0.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5873   -0.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3011    1.8821    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4669    1.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1119    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5898    0.7650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1974    2.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3627    2.7048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3517    3.1173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0662    2.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5511    2.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7807    3.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4951    2.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2096    3.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9241    2.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6386    3.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3530    2.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0675    3.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7820    2.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4964    3.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4964    3.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2109    4.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9254    3.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9254    3.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2109    2.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    3.1696    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9214    3.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1248    4.3735    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8816    5.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9291    4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4903    4.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2946    4.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8557    5.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6600    5.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2212    5.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9780    6.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1737    6.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6125    6.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  1  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 20 24  1  0  0  0  0
  9 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 37 42  1  0  0  0  0
 25 43  1  0  0  0  0
  9 43  1  0  0  0  0
 43 44  1  1  0  0  0
  5 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 50 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0234233

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H](C\C=C\C1=CC=CC=C1)[C@H](CCC[C@]12O[C@@]([C@H](OC(=O)CCCCCC\C=C\C3=CC=CC=C3)[C@@H]1O)(C(O)=O)[C@](O)([C@@H](O2)C(O)=O)C(O)=O)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H50O14/c1-27(17-15-23-30-21-12-8-13-22-30)31(52-28(2)42)24-16-26-39-33(44)34(41(55-39,38(49)50)40(51,37(47)48)35(54-39)36(45)46)53-32(43)25-14-6-4-3-5-9-18-29-19-10-7-11-20-29/h7-13,15,18-23,27,31,33-35,44,51H,3-6,14,16-17,24-26H2,1-2H3,(H,45,46)(H,47,48)(H,49,50)/b18-9+,23-15+/t27-,31-,33-,34+,35-,39-,40-,41-/m0/s1

> <INCHI_KEY>
DAIUNLCLMAJMGY-UWDXLXTLSA-N

> <FORMULA>
C41H50O14

> <MOLECULAR_WEIGHT>
766.837

> <EXACT_MASS>
766.32005629

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
81.71761954395302

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,4R,5R,6R,7S)-1-[(4S,5S,7E)-4-(acetyloxy)-5-methyl-8-phenyloct-7-en-1-yl]-4,7-dihydroxy-6-{[(8E)-9-phenylnon-8-enoyl]oxy}-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

> <JCHEM_LOGP>
6.7104676276666675

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.256655972627012

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.422632013666025

> <JCHEM_PKA_STRONGEST_BASIC>
-4.033597207297459

> <JCHEM_POLAR_SURFACE_AREA>
223.41999999999993

> <JCHEM_REFRACTIVITY>
195.89079999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,4R,5R,6R,7S)-1-[(4S,5S,7E)-4-(acetyloxy)-5-methyl-8-phenyloct-7-en-1-yl]-4,7-dihydroxy-6-{[(8E)-9-phenylnon-8-enoyl]oxy}-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0     -11.522   6.350   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.474   5.221   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0     -10.928   3.749   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -8.973   5.563   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -8.519   7.035   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.017   7.378   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.970   6.249   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.469   6.592   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.421   5.463   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.984   4.029   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.214   2.695   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.081   1.423   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.617   1.538   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -3.413   0.035   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.691   2.466   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.419   1.598   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.254   1.032   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.293  -0.172   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -2.963  -0.335   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.562   3.513   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.872   2.951   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.076   3.911   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.101   1.428   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -2.235   4.131   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.677   5.049   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.657   5.819   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.990   5.049   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.895   3.803   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.324   5.819   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.658   5.049   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.991   5.819   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.325   5.049   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.659   5.819   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.992   5.049   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.326   5.819   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.660   5.049   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.993   5.819   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.993   7.359   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      15.327   8.129   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.661   7.359   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      16.661   5.819   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      15.327   5.049   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.950   5.917   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.720   7.439   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -9.566   8.164   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -9.112   9.636   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -11.068   7.821   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -12.115   8.950   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -13.617   8.607   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -14.664   9.736   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -16.165   9.394   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -17.213  10.523   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -16.759  11.994   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -15.258  12.337   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -14.210  11.208   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   45                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   24   43                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   11   16   17   20                                             
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   15   21   24   25                                             
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   20    9                                                       
CONECT   25   20   26   43                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   37                                                       
CONECT   43   25    9   44                                                  
CONECT   44   43                                                            
CONECT   45    5   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   55                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   50                                                       
MASTER        0    0    0    0    0    0    0    0   55    0  116    0
END

View in JSmol

Synonyms

Value	Source
(1S,3R,4R,5R,6R,7S)-1-[(4S,5S,7E)-4-(Acetyloxy)-5-methyl-8-phenyloct-7-en-1-yl]-4,7-dihydroxy-6-{[(8E)-9-phenylnon-8-enoyl]oxy}-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate	Generator

Chemical Formula

C₄₁H₅₀O₁₄

Average Mass

766.8370 Da

Monoisotopic Mass

766.32006 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@H](C\C=C\C1=CC=CC=C1)[C@H](CCC[C@]12O[C@@]([C@H](OC(=O)CCCCCC\C=C\C3=CC=CC=C3)[C@@H]1O)(C(O)=O)[C@](O)([C@@H](O2)C(O)=O)C(O)=O)OC(C)=O

InChI Identifier

InChI=1S/C41H50O14/c1-27(17-15-23-30-21-12-8-13-22-30)31(52-28(2)42)24-16-26-39-33(44)34(41(55-39,38(49)50)40(51,37(47)48)35(54-39)36(45)46)53-32(43)25-14-6-4-3-5-9-18-29-19-10-7-11-20-29/h7-13,15,18-23,27,31,33-35,44,51H,3-6,14,16-17,24-26H2,1-2H3,(H,45,46)(H,47,48)(H,49,50)/b18-9+,23-15+/t27-,31-,33-,34+,35-,39-,40-,41-/m0/s1

InChI Key

DAIUNLCLMAJMGY-UWDXLXTLSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Pentacarboxylic acids and derivatives

Direct Parent

Pentacarboxylic acids and derivatives

Alternative Parents

Substituents

Pentacarboxylic acid or derivatives
Styrene
Ketal
Oxepane
Fatty acid ester
Fatty acyl
Benzenoid
Monosaccharide
Hydroxy acid
Monocyclic benzene moiety
Alpha-hydroxy acid
Meta-dioxane
Tetrahydrofuran
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163054918

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,3r,4r,5r,6r,7s)-1-[(4s,5s,7e)-4-(acetyloxy)-5-methyl-8-phenyloct-7-en-1-yl]-4,7-dihydroxy-6-{[(8e)-9-phenylnon-8-enoyl]oxy}-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (NP0234233)

MOL for NP0234233 ((1s,3r,4r,5r,6r,7s)-1-[(4s,5s,7e)-4-(acetyloxy)-5-methyl-8-phenyloct-7-en-1-yl]-4,7-dihydroxy-6-{[(8e)-9-phenylnon-8-enoyl]oxy}-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid)

3D MOL for NP0234233 ((1s,3r,4r,5r,6r,7s)-1-[(4s,5s,7e)-4-(acetyloxy)-5-methyl-8-phenyloct-7-en-1-yl]-4,7-dihydroxy-6-{[(8e)-9-phenylnon-8-enoyl]oxy}-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid)

3D SDF for NP0234233 ((1s,3r,4r,5r,6r,7s)-1-[(4s,5s,7e)-4-(acetyloxy)-5-methyl-8-phenyloct-7-en-1-yl]-4,7-dihydroxy-6-{[(8e)-9-phenylnon-8-enoyl]oxy}-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid)

3D-SDF for NP0234233 ((1s,3r,4r,5r,6r,7s)-1-[(4s,5s,7e)-4-(acetyloxy)-5-methyl-8-phenyloct-7-en-1-yl]-4,7-dihydroxy-6-{[(8e)-9-phenylnon-8-enoyl]oxy}-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid)

PDB for NP0234233 ((1s,3r,4r,5r,6r,7s)-1-[(4s,5s,7e)-4-(acetyloxy)-5-methyl-8-phenyloct-7-en-1-yl]-4,7-dihydroxy-6-{[(8e)-9-phenylnon-8-enoyl]oxy}-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid)

3D PDB for NP0234233 ((1s,3r,4r,5r,6r,7s)-1-[(4s,5s,7e)-4-(acetyloxy)-5-methyl-8-phenyloct-7-en-1-yl]-4,7-dihydroxy-6-{[(8e)-9-phenylnon-8-enoyl]oxy}-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid)

SMILES for NP0234233 ((1s,3r,4r,5r,6r,7s)-1-[(4s,5s,7e)-4-(acetyloxy)-5-methyl-8-phenyloct-7-en-1-yl]-4,7-dihydroxy-6-{[(8e)-9-phenylnon-8-enoyl]oxy}-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid)

INCHI for NP0234233 ((1s,3r,4r,5r,6r,7s)-1-[(4s,5s,7e)-4-(acetyloxy)-5-methyl-8-phenyloct-7-en-1-yl]-4,7-dihydroxy-6-{[(8e)-9-phenylnon-8-enoyl]oxy}-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid)

Structure for NP0234233 ((1s,3r,4r,5r,6r,7s)-1-[(4s,5s,7e)-4-(acetyloxy)-5-methyl-8-phenyloct-7-en-1-yl]-4,7-dihydroxy-6-{[(8e)-9-phenylnon-8-enoyl]oxy}-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid)

3D Structure for NP0234233 ((1s,3r,4r,5r,6r,7s)-1-[(4s,5s,7e)-4-(acetyloxy)-5-methyl-8-phenyloct-7-en-1-yl]-4,7-dihydroxy-6-{[(8e)-9-phenylnon-8-enoyl]oxy}-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid)